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Molecule
Biotin
CAS: 58-85-5 · C10H16N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58-85-5
- Molecular Formula
- C10H16N2O3S
- Molecular Mass
- 244.32 g/mol
Identifiers
CAS Registry Number
58-85-5
SMILES
O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
InChI Key
YBJHBAHKTGYVGT-ZKWXMUAHSA-N
InChI
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
Names and Synonyms
- Biotin Common Name
- 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)- Synonym
- Biotin Synonym
- 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, [3aS-(3aα,4β,6aα)]- Synonym
- (3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid Synonym
- Bioepiderm Synonym
- Coenzyme R Synonym
- Factor S Synonym
- (+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid Synonym
- cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid Synonym
- Vitamin H Synonym
- Vitamin B7 Synonym
- d-Biotin Synonym
- (+)-Biotin Synonym
- Factor S (vitamin) Synonym
- D(+)-Biotin Synonym
- Bios II Synonym
- D-Biotin Synonym
- Meribin Synonym
- Rovimix H 2 Synonym
- Lutavit H2 Synonym
- Biodermatin Synonym
- NSC 63865 Synonym
- Vitamin I Synonym
- Medebiotin Synonym
- 5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid Synonym
- MD 1003 Synonym
- 7: PN: KR2178813 SEQID: 7 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.32 g/mol | CAS Common Chemistry |
| 244.31600000000003 g/mol | RDKit | |
| 244.316 g/mol | RDKit | |
| 244.309 g/mol | chempirical lib | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.42 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Biotin | CAS Common Chemistry |
| Canonical SMILES | O=C1NC2CSC(CCCCC(=O)O)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N | CAS Common Chemistry |
| Melting Point | 232 °C (decomp) | CAS Common Chemistry |
| Name | Biotin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.92 Ų | RDKit |
| LogP | 1.0012 | RDKit |
| Molar Refractivity | 63.125300000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 244.088163372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 244.32 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16N2O3S.
